[8,10-bis(4-chlorophenyl)-3-ethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl]methanol

C23H26Cl2O3S — CID 19877239

IUPAC[8,10-bis(4-chlorophenyl)-3-ethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl]methanol
SMILESCCC1(CO)COC2(CC(c3ccc(Cl)cc3)SC(c3ccc(Cl)cc3)C2)OC1
InChIInChI=1S/C23H26Cl2O3S/c1-2-22(13-26)14-27-23(28-15-22)11-20(16-3-7-18(24)8-4-16)29-21(12-23)17-5-9-19(25)10-6-17/h3-10,20-21,26H,2,11-15H2,1H3
InChIKeySQRJJLYZCQZWNP-UHFFFAOYSA-N
MW453.43 g/mol
LogP6.43
Rot. Bonds4

About [8,10-bis(4-chlorophenyl)-3-ethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl]methanol

[8,10-bis(4-chlorophenyl)-3-ethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl]methanol (PubChem CID 19877239) has the molecular formula C23H26Cl2O3S and a molecular weight of 453.43 g/mol. Its IUPAC name is [8,10-bis(4-chlorophenyl)-3-ethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl]methanol.

Molecular Properties

Compound Name[8,10-bis(4-chlorophenyl)-3-ethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl]methanol
PubChem CID19877239
Molecular FormulaC23H26Cl2O3S
Molecular Weight453.43 g/mol
Exact Mass452.10
IUPAC Name[8,10-bis(4-chlorophenyl)-3-ethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl]methanol
SMILESCCC1(CO)COC2(CC(c3ccc(Cl)cc3)SC(c3ccc(Cl)cc3)C2)OC1
InChIInChI=1S/C23H26Cl2O3S/c1-2-22(13-26)14-27-23(28-15-22)11-20(16-3-7-18(24)8-4-16)29-21(12-23)17-5-9-19(25)10-6-17/h3-10,20-21,26H,2,11-15H2,1H3
InChIKeySQRJJLYZCQZWNP-UHFFFAOYSA-N
XLogP6.43
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.43
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [8,10-bis(4-chlorophenyl)-3-ethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl]methanol?
The IUPAC name of [8,10-bis(4-chlorophenyl)-3-ethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl]methanol (CID 19877239) is [8,10-bis(4-chlorophenyl)-3-ethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl]methanol.
What is the SMILES notation for [8,10-bis(4-chlorophenyl)-3-ethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl]methanol?
The canonical SMILES for [8,10-bis(4-chlorophenyl)-3-ethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl]methanol is CCC1(CO)COC2(CC(c3ccc(Cl)cc3)SC(c3ccc(Cl)cc3)C2)OC1.
What is the InChIKey of [8,10-bis(4-chlorophenyl)-3-ethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl]methanol?
The InChIKey is SQRJJLYZCQZWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2O3S/c1-2-22(13-26)14-27-23(28-15-22)11-20(16-3-7-18(24)8-4-16)29-21(12-23)17-5-9-19(25)10-6-17/h3-10,20-21,26H,2,11-15H2,1H3.
What are the key properties of [8,10-bis(4-chlorophenyl)-3-ethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl]methanol?
[8,10-bis(4-chlorophenyl)-3-ethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl]methanol has a molecular weight of 453.43 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8,10-bis(4-chlorophenyl)-3-ethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl]methanol is sourced from PubChem (CID 19877239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).